(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one

C10H7Cl3O — CID 67086478

IUPAC(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3O/c1-6(14)2-3-8-9(12)4-7(11)5-10(8)13/h2-5H,1H3/b3-2+
InChIKeyNCFKNCDEZZOLAI-NSCUHMNNSA-N
MW249.52 g/mol
LogP4.25
Rot. Bonds2

About (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one

(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one (PubChem CID 67086478) has the molecular formula C10H7Cl3O and a molecular weight of 249.52 g/mol. Its IUPAC name is (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
PubChem CID67086478
Molecular FormulaC10H7Cl3O
Molecular Weight249.52 g/mol
Exact Mass247.96
IUPAC Name(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3O/c1-6(14)2-3-8-9(12)4-7(11)5-10(8)13/h2-5H,1H3/b3-2+
InChIKeyNCFKNCDEZZOLAI-NSCUHMNNSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one
CID 67020007
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide
CID 69281379
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
CID 86646793
(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one
CID 137402991
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one (CID 67086478) is (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one is CC(=O)/C=C/c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one?
The InChIKey is NCFKNCDEZZOLAI-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H7Cl3O/c1-6(14)2-3-8-9(12)4-7(11)5-10(8)13/h2-5H,1H3/b3-2+.
What are the key properties of (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one?
(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one has a molecular weight of 249.52 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one is sourced from PubChem (CID 67086478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).